Dear Paolo, Thank you very much for your reply. But shouldn't "ion_dynamics" only affect the ionic steps? But I have difficulty in the scf convergence. The total energy fluctuates in the region of -1167.35 +/- 0.05 Ry. Convergence with a threshold 10^-7 seems to be hopeless. I don't know if this is normal. From your experience, do you think it's okay to bring the threshold from 10^-7 to 0.1 ?
Thanks very much, Yantao Wu On Wed, May 29, 2013 at 12:33 AM, Paolo Giannozzi <paolo.giannozzi at uniud.it>wrote: > On Tue, 2013-05-28 at 19:11 -0700, Yantao Wu wrote: > > > &IONS > > ion_dynamics = "damp" > > try 'bfgs' > > > pot_extrapolation = "second_order", > > wfc_extrapolation = "second_order" > > these are useless > > P. > -- > Paolo Giannozzi <paolo.giannozzi at uniud.it> > DCFA, Univ. Udine > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130529/09681b89/attachment.html
